Data quality metrics extracted from 7ltq.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": "c8699e6a2c9bca5c9f7590897e72c705",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 95.87,
    "b": 95.87,
    "c": 205.02,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.150],
    "number_observations_unique": 60058,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 19.110
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.904
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.150],
      "number_observations_unique": 4403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.588
        },
        {
          "type": "R(meas)",
          "value": 0.639
        },
        {
          "type": "I/SigI",
          "value": 3.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.658
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.210],
      "number_observations_unique": 4251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "I/SigI",
          "value": 3.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.893
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.270],
      "number_observations_unique": 4184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 4.850
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.126
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations_unique": 4079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 5.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.109
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.400],
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 7.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.090
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.480],
      "number_observations_unique": 3790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.450
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.101
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.570],
      "number_observations_unique": 3688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 9.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.060
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.670],
      "number_observations_unique": 3515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 12.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.028
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.780],
      "number_observations_unique": 3421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 14.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.082
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.900],
      "number_observations_unique": 3222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 17.750
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.040
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.040],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 23.140
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.973
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.210],
      "number_observations_unique": 2937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 28.580
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.937
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.400],
      "number_observations_unique": 2767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 34.380
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.755
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.630],
      "number_observations_unique": 2581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 39.330
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.619
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.930],
      "number_observations_unique": 2408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 43.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.737
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.300],
      "number_observations_unique": 2195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 47.410
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.606
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.550,4.810],
      "number_observations_unique": 1921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 44.610
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.570
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.800,5.550],
      "number_observations_unique": 1663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 42.530
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.517
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [9.620,6.800],
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 53.630
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.535
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50,9.620],
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 57.400
        },
        {
          "type": "Completeness",
          "value": 84.900
        },
        {
          "type": "Redundancy",
          "value": 6.155
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.270
High resolution limit [Å] 2.150 9.620 2.210
R(merge) 0.0730 0.0260 0.4850
R(meas) 0.0790 0.0280 0.5260
CC(1/2) 0.999 0.999 0.933
Completeness [%] 99.6 84.9 99.7
Multiplicity 6.9 6.2 6.9


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
50.000-9.620 0.0260 0.0280 0.999 84.9 6.2
9.620-6.800 0.0280 0.0300 0.999 99.5 6.5
6.800-5.550 0.0360 0.0390 0.999 99.5 6.5
5.550-4.810 0.0340 0.0370 0.999 99.5 6.6
4.810-4.300 0.0330 0.0360 0.999 99.7 6.6
4.300-3.930 0.0360 0.0390 0.999 99.9 6.7
3.930-3.630 0.0410 0.0440 0.999 99.8 6.6
3.630-3.400 0.0470 0.0510 0.998 99.7 6.8
3.400-3.210 0.0590 0.0640 0.998 99.9 6.9
3.210-3.040 0.0750 0.0810 0.997 99.9 7.0
3.040-2.900 0.1010 0.1090 0.996 99.9 7.0
2.900-2.780 0.1260 0.1360 0.993 100.0 8.1
2.780-2.670 0.1480 0.1600 0.992 99.8 7.0
2.670-2.570 0.1830 0.1980 0.988 99.9 8.1
2.570-2.480 0.2190 0.2370 0.982 99.9 7.1
2.480-2.400 0.2540 0.2750 0.979 100.0 8.1
2.400-2.330 0.3140 0.3390 0.972 100.0 7.1
2.330-2.270 0.3830 0.4130 0.956 99.9 7.1
2.270-2.210 0.4850 0.5260 0.933 99.7 6.9
2.210-2.150 0.5880 0.6390 0.915 99.8 6.7