Data quality metrics extracted from 6x5q.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": "6f151ea24ec6e332155e92d126e23883",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.629,
    "b": 57.456,
    "c": 107.707,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.1],
    "number_observations_unique": 15265,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.179
      },
      {
        "type": "R(meas)",
        "value": 0.202
      },
      {
        "type": "R(pim)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 3.200
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(meas)",
          "value": 0.441
        },
        {
          "type": "R(pim)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.447
        },
        {
          "type": "R(pim)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "R(meas)",
          "value": 0.567
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.310],
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "R(meas)",
          "value": 0.663
        },
        {
          "type": "R(pim)",
          "value": 0.389
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.013
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.360],
      "number_observations_unique": 748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.410],
      "number_observations_unique": 753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.470],
      "number_observations_unique": 746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.317
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.540],
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.316
        },
        {
          "type": "R(pim)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.610],
      "number_observations_unique": 740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.700],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.790],
      "number_observations_unique": 759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.900],
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.040],
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.200],
      "number_observations_unique": 775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.400],
      "number_observations_unique": 791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.660],
      "number_observations_unique": 783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.030],
      "number_observations_unique": 790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.610],
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.810],
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.220
High resolution limit [Å] 2.100 5.810 2.180
R(merge) 0.1790 0.0850 0.3910
R(meas) 0.2020 0.0970 0.4410
R(pim) 0.0910 0.0450 0.1990
CC(1/2) - 0.995 0.893
Completeness [%] 96.9 97.1 94.6
Multiplicity 4.9 4.1 4.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.810 0.0850 0.0970 0.0450 0.995 97.1 4.1
5.810-4.610 0.0980 0.1110 0.0500 0.985 98.2 4.6
4.610-4.030 0.0930 0.1040 0.0460 0.992 98.8 4.9
4.030-3.660 0.1260 0.1400 0.0610 0.985 98.6 4.9
3.660-3.400 0.1290 0.1430 0.0610 0.987 98.1 5.1
3.400-3.200 0.1340 0.1490 0.0640 0.984 97.6 5.1
3.200-3.040 0.1620 0.1800 0.0770 0.983 97.8 5.1
3.040-2.900 0.1770 0.1960 0.0840 0.973 98.6 5.1
2.900-2.790 0.2080 0.2310 0.0990 0.950 96.1 5.3
2.790-2.700 0.2780 0.3090 0.1320 0.961 99.7 5.1
2.700-2.610 0.2720 0.3020 0.1280 0.954 94.4 5.3
2.610-2.540 0.2850 0.3160 0.1340 0.950 99.6 5.2
2.540-2.470 0.2850 0.3170 0.1350 0.953 94.2 5.2
2.470-2.410 0.2910 0.3240 0.1400 0.944 98.8 5.0
2.410-2.360 0.3060 0.3410 0.1470 0.922 96.0 5.1
2.360-2.310 0.5240 0.6630 0.3890 0.013 95.3 5.0
2.310-2.260 0.5070 0.5670 0.2510 0.809 98.5 4.8
2.260-2.220 0.3970 0.4470 0.2010 0.880 93.6 4.7
2.220-2.180 0.3910 0.4410 0.1990 0.893 94.6 4.6
2.180-2.140 0.3770 0.4260 0.1940 0.892 92.7 4.4