Data quality metrics extracted from 5ssx.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "066834cce6a4638e543d1c760968e9e5",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 43.494,
    "b": 61.640,
    "c": 109.579,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99998],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.95,1.020],
    "number_observations": 779553,
    "number_observations_unique": 142078,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 14.490
      },
      {
        "type": "Completeness",
        "value": 97.300
      },
      {
        "type": "Redundancy",
        "value": 5.487
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.060,1.020],
      "number_observations": 14764,
      "number_observations_unique": 7890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.842
        },
        {
          "type": "R(meas)",
          "value": 1.087
        },
        {
          "type": "I/SigI",
          "value": 0.890
        },
        {
          "type": "Completeness",
          "value": 73.800
        },
        {
          "type": "Redundancy",
          "value": 1.871
        },
        {
          "type": "CC(1/2)",
          "value": 0.526
        }
      ]
    },
    {
      "resolution_limits": [1.090,1.060],
      "number_observations": 22891,
      "number_observations_unique": 9486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "R(meas)",
          "value": 0.820
        },
        {
          "type": "I/SigI",
          "value": 1.350
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.413
        },
        {
          "type": "CC(1/2)",
          "value": 0.672
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.090],
      "number_observations": 34861,
      "number_observations_unique": 9973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.626
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.496
        },
        {
          "type": "CC(1/2)",
          "value": 0.812
        }
      ]
    },
    {
      "resolution_limits": [1.150,1.120],
      "number_observations": 52858,
      "number_observations_unique": 9805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.533
        },
        {
          "type": "I/SigI",
          "value": 3.710
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.391
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.150],
      "number_observations": 55785,
      "number_observations_unique": 9563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "I/SigI",
          "value": 5.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.833
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.190],
      "number_observations": 53234,
      "number_observations_unique": 9261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 6.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.748
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [1.280,1.230],
      "number_observations": 55497,
      "number_observations_unique": 8952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 7.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.199
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [1.330,1.280],
      "number_observations": 55239,
      "number_observations_unique": 8602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 9.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.422
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.330],
      "number_observations": 51654,
      "number_observations_unique": 8257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 10.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.256
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.390],
      "number_observations": 49263,
      "number_observations_unique": 7913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 13.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.226
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.460],
      "number_observations": 50305,
      "number_observations_unique": 7547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 17.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.666
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.540],
      "number_observations": 46949,
      "number_observations_unique": 7128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 20.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.587
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.630],
      "number_observations": 41549,
      "number_observations_unique": 6751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 23.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.154
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.740],
      "number_observations": 41697,
      "number_observations_unique": 6255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 28.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.666
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.880],
      "number_observations": 38270,
      "number_observations_unique": 5809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 32.990
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.588
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.060],
      "number_observations": 32641,
      "number_observations_unique": 5259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 35.330
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.207
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.300],
      "number_observations": 27752,
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 36.610
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.936
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.260,2.660],
      "number_observations": 25317,
      "number_observations_unique": 3991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 40.730
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.260],
      "number_observations": 17875,
      "number_observations_unique": 3117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 41.270
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.735
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [40.950,4.610],
      "number_observations": 11152,
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 42.400
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 40.950 40.950 1.090
High resolution limit [Å] 1.020 4.610 1.060
R(merge) 0.0520 0.0300 0.6530
R(meas) 0.0570 0.0330 0.8200
CC(1/2) 0.999 0.999 0.672
Completeness [%] 97.3 99.4 90.9
Multiplicity 5.5 6.0 2.4


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
40.950-4.610 0.0300 0.0330 0.999 99.4 6.0
4.610-3.260 0.0320 0.0350 0.999 99.6 5.7
3.260-2.660 0.0360 0.0390 0.999 99.8 6.3
2.660-2.300 0.0400 0.0440 0.998 99.9 5.9
2.300-2.060 0.0440 0.0480 0.998 99.8 6.2
2.060-1.880 0.0490 0.0530 0.998 99.9 6.6
1.880-1.740 0.0560 0.0610 0.998 100.0 6.7
1.740-1.630 0.0660 0.0720 0.997 100.0 6.2
1.630-1.540 0.0760 0.0830 0.996 99.9 6.6
1.540-1.460 0.0940 0.1020 0.995 100.0 6.7
1.460-1.390 0.1110 0.1220 0.993 100.0 6.2
1.390-1.330 0.1400 0.1520 0.989 100.0 6.3
1.330-1.280 0.1730 0.1880 0.986 100.0 6.4
1.280-1.230 0.2220 0.2420 0.978 100.0 6.2
1.230-1.190 0.2820 0.3100 0.966 99.9 5.7
1.190-1.150 0.3660 0.4010 0.947 100.0 5.8
1.150-1.120 0.4820 0.5330 0.896 99.8 5.4
1.120-1.090 0.5320 0.6260 0.812 98.6 3.5
1.090-1.060 0.6530 0.8200 0.672 90.9 2.4
1.060-1.020 0.8420 1.0870 0.526 73.8 1.9