Data quality metrics extracted from 4xmp.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": "9990a914dd3cd65625876d7ee60c1dd2",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 69.713,
    "b": 82.496,
    "c": 163.066,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.780],
    "number_observations": 528269,
    "number_observations_unique": 88301,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 6.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.780],
      "number_observations_unique": 3974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.681
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 2.32
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.810],
      "number_observations_unique": 4169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "R(meas)",
          "value": 0.627
        },
        {
          "type": "R(pim)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.840],
      "number_observations_unique": 4299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "R(pim)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 4339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "R(meas)",
          "value": 0.538
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.920],
      "number_observations_unique": 4387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.960],
      "number_observations_unique": 4360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.000],
      "number_observations_unique": 4399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations_unique": 4394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations_unique": 4404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations_unique": 4418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.240],
      "number_observations_unique": 4422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "number_observations_unique": 4469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "number_observations_unique": 4427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.530],
      "number_observations_unique": 4477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.660],
      "number_observations_unique": 4484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.830],
      "number_observations_unique": 4501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.040],
      "number_observations_unique": 4508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.350],
      "number_observations_unique": 4552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.830],
      "number_observations_unique": 4587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.830],
      "number_observations_unique": 4731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.840
High resolution limit [Å] 1.780 4.830 1.810
R(merge) 0.0950 0.0750 0.5590
R(meas) 0.1050 0.0840 0.6270
R(pim) 0.0430 0.0380 0.2790
CC(1/2) - 0.991 0.823
Completeness [%] 97.9 97.8 93.3
Multiplicity 6.0 5.0 4.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.830 0.0750 0.0840 0.0380 0.991 97.8 5.0
4.830-3.830 0.0730 0.0800 0.0330 0.993 99.1 5.8
3.830-3.350 0.0690 0.0750 0.0300 0.995 99.5 6.2
3.350-3.040 0.0740 0.0810 0.0320 0.995 99.4 6.3
3.040-2.830 0.0910 0.0990 0.0390 0.993 99.2 6.5
2.830-2.660 0.1030 0.1120 0.0440 0.994 99.1 6.6
2.660-2.530 0.1280 0.1390 0.0540 0.991 99.2 6.7
2.530-2.420 0.1490 0.1630 0.0630 0.990 99.2 6.7
2.420-2.320 0.1770 0.1930 0.0740 0.987 99.0 6.7
2.320-2.240 0.2080 0.2260 0.0870 0.983 98.7 6.7
2.240-2.170 0.2340 0.2540 0.0980 0.981 98.6 6.6
2.170-2.110 0.2620 0.2850 0.1110 0.976 98.8 6.5
2.110-2.050 0.2850 0.3100 0.1220 0.970 98.3 6.4
2.050-2.000 0.3170 0.3470 0.1380 0.962 98.1 6.2
2.000-1.960 0.3580 0.3930 0.1590 0.950 98.0 5.9
1.960-1.920 0.4100 0.4520 0.1870 0.924 98.3 5.6
1.920-1.880 0.4860 0.5380 0.2280 0.893 97.7 5.3
1.880-1.840 0.5140 0.5730 0.2480 0.881 96.0 4.9
1.840-1.810 0.5590 0.6270 0.2790 0.823 93.3 4.6
1.810-1.780 0.6020 0.6810 0.3110 0.788 89.9 4.2