Data quality metrics extracted from 5s4n.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": "24cad1e1af98e9056cfca2ae33efeff9",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.26,
    "b": 158.63,
    "c": 179.55,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [90.810,2.530],
    "number_observations": 676349,
    "number_observations_unique": 100320,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 9.880
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.742
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.530],
      "number_observations": 49184,
      "number_observations_unique": 7271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.681
        },
        {
          "type": "R(meas)",
          "value": 2.903
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.764
        },
        {
          "type": "CC(1/2)",
          "value": 0.363
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.600],
      "number_observations": 45692,
      "number_observations_unique": 7121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.174
        },
        {
          "type": "R(meas)",
          "value": 2.366
        },
        {
          "type": "I/SigI",
          "value": 0.860
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.417
        },
        {
          "type": "CC(1/2)",
          "value": 0.412
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations": 46019,
      "number_observations_unique": 6953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.716
        },
        {
          "type": "R(meas)",
          "value": 1.862
        },
        {
          "type": "I/SigI",
          "value": 1.120
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.619
        },
        {
          "type": "CC(1/2)",
          "value": 0.560
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.740],
      "number_observations": 46672,
      "number_observations_unique": 6778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.352
        },
        {
          "type": "R(meas)",
          "value": 1.462
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.886
        },
        {
          "type": "CC(1/2)",
          "value": 0.674
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.830],
      "number_observations": 46614,
      "number_observations_unique": 6589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.992
        },
        {
          "type": "R(meas)",
          "value": 1.070
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.075
        },
        {
          "type": "CC(1/2)",
          "value": 0.795
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.920],
      "number_observations": 44604,
      "number_observations_unique": 6348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.727
        },
        {
          "type": "R(meas)",
          "value": 0.785
        },
        {
          "type": "I/SigI",
          "value": 2.780
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.026
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.020],
      "number_observations": 42909,
      "number_observations_unique": 6137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "R(meas)",
          "value": 0.557
        },
        {
          "type": "I/SigI",
          "value": 3.840
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.992
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.140],
      "number_observations": 40841,
      "number_observations_unique": 5910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.410
        },
        {
          "type": "I/SigI",
          "value": 5.030
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.910
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.270],
      "number_observations": 37929,
      "number_observations_unique": 5703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "I/SigI",
          "value": 6.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.651
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations": 35232,
      "number_observations_unique": 5427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 7.990
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.492
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.580],
      "number_observations": 33391,
      "number_observations_unique": 5147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 9.650
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.487
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.770],
      "number_observations": 34822,
      "number_observations_unique": 4914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 14.270
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.086
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.000],
      "number_observations": 32297,
      "number_observations_unique": 4642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 18.340
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.958
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.280],
      "number_observations": 29564,
      "number_observations_unique": 4337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 22.240
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.817
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.620],
      "number_observations": 25230,
      "number_observations_unique": 3991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 24.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.322
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.660,5.060],
      "number_observations": 23511,
      "number_observations_unique": 3639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 23.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.461
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.530,5.660],
      "number_observations": 22509,
      "number_observations_unique": 3231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 25.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.967
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.530],
      "number_observations": 18465,
      "number_observations_unique": 2766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 31.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.676
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [11.310,8.000],
      "number_observations": 12898,
      "number_observations_unique": 2161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 39.210
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.969
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [90.810,11.310],
      "number_observations": 7966,
      "number_observations_unique": 1255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 45.060
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.347
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 90.810 90.810 2.670
High resolution limit [Å] 2.530 11.310 2.600
R(merge) 0.1180 0.0330 2.1740
R(meas) 0.1280 0.0360 2.3660
CC(1/2) 0.998 0.999 0.412
Completeness [%] 99.5 98.8 99.1
Multiplicity 6.7 6.3 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
90.810-11.310 0.0330 0.0360 0.999 98.8 6.3
11.310-8.000 0.0360 0.0390 0.998 99.6 6.0
8.000-6.530 0.0450 0.0490 0.999 100.0 6.7
6.530-5.660 0.0590 0.0630 0.998 100.0 7.0
5.660-5.060 0.0590 0.0640 0.998 99.9 6.5
5.060-4.620 0.0570 0.0620 0.998 99.9 6.3
4.620-4.280 0.0640 0.0700 0.998 99.7 6.8
4.280-4.000 0.0850 0.0920 0.996 99.9 7.0
4.000-3.770 0.1170 0.1270 0.995 99.7 8.1
3.770-3.580 0.1850 0.2020 0.986 98.6 6.5
3.580-3.410 0.2030 0.2210 0.985 99.5 6.5
3.410-3.270 0.2750 0.2980 0.976 99.7 6.7
3.270-3.140 0.3790 0.4100 0.953 99.5 6.9
3.140-3.020 0.5160 0.5570 0.926 99.6 7.0
3.020-2.920 0.7270 0.7850 0.861 99.7 7.0
2.920-2.830 0.9920 1.0700 0.795 99.6 8.1
2.830-2.740 1.3520 1.4620 0.674 99.5 6.9
2.740-2.670 1.7160 1.8620 0.560 99.5 6.6
2.670-2.600 2.1740 2.3660 0.412 99.1 6.4
2.600-2.530 2.6810 2.9030 0.363 99.2 6.8