Data quality metrics extracted from 9bks.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": "0bd51bd0c98e13b858ecec75bf1c9293",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 30.371,
    "b": 33.671,
    "c": 66.421,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.17],
    "number_observations": 153097,
    "number_observations_unique": 23321,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "R(pim)",
        "value": 0.022
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.19,1.17],
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 83.0
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [1.21,1.19],
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 91.9
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [1.24,1.21],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 5.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [1.26,1.24],
      "number_observations_unique": 1158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.29,1.26],
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.32,1.29],
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.32],
      "number_observations_unique": 1152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.35],
      "number_observations_unique": 1190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.43,1.39],
      "number_observations_unique": 1149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.47,1.43],
      "number_observations_unique": 1169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [1.53,1.47],
      "number_observations_unique": 1178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.59,1.53],
      "number_observations_unique": 1166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.59],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.66],
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.75],
      "number_observations_unique": 1169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.86],
      "number_observations_unique": 1192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.00],
      "number_observations_unique": 1196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.20],
      "number_observations_unique": 1219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.52],
      "number_observations_unique": 1229,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.18],
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.210
High resolution limit [Å] 1.170 3.180 1.190
R(merge) 0.0520 0.0420 0.2150
R(meas) 0.0570 0.0460 0.2440
R(pim) 0.0220 0.0180 0.1130
CC(1/2) 0.999 0.997 0.951
Completeness [%] 98.3 98.9 91.9
Multiplicity 6.6 6.3 4.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-3.180 0.0420 0.0460 0.0180 0.997 98.9 6.3
3.180-2.520 0.0440 0.0480 0.0180 0.998 99.8 7.0
2.520-2.200 0.0470 0.0510 0.0190 0.997 100.0 7.3
2.200-2.000 0.0480 0.0520 0.0190 0.998 99.8 7.3
2.000-1.860 0.0500 0.0540 0.0210 0.997 99.1 6.1
1.860-1.750 0.0550 0.0600 0.0230 0.996 99.7 6.8
1.750-1.660 0.0600 0.0650 0.0240 0.997 99.7 7.1
1.660-1.590 0.0670 0.0730 0.0270 0.995 99.7 7.2
1.590-1.530 0.0740 0.0800 0.0290 0.995 100.0 7.3
1.530-1.470 0.0810 0.0870 0.0320 0.995 100.0 7.3
1.470-1.430 0.0910 0.0990 0.0380 0.992 99.0 6.4
1.430-1.390 0.1070 0.1160 0.0440 0.993 99.7 6.7
1.390-1.350 0.1220 0.1310 0.0490 0.989 99.7 7.0
1.350-1.320 0.1360 0.1470 0.0550 0.989 99.6 7.0
1.320-1.290 0.1550 0.1680 0.0620 0.979 98.7 7.1
1.290-1.260 0.1820 0.1970 0.0740 0.977 99.7 6.8
1.260-1.240 0.1920 0.2080 0.0790 0.976 97.6 6.5
1.240-1.210 0.2090 0.2300 0.0930 0.966 98.6 5.7
1.210-1.190 0.2150 0.2440 0.1130 0.951 91.9 4.2
1.190-1.170 0.2140 0.2510 0.1290 0.927 83.0 3.3