Data quality metrics extracted from 4z04.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": "c55e5b51f7e40492d175450cb2b29248",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.63,
    "b": 39.50,
    "c": 41.70,
    "alpha": 90.00,
    "beta": 116.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.450],
    "number_observations": 84185,
    "number_observations_unique": 21264,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.034
      },
      {
        "type": "R(meas)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 20.500
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 3.96
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.490,1.450],
      "number_observations": 4138,
      "number_observations_unique": 1427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.383
        },
        {
          "type": "I/SigI",
          "value": 2.970
        },
        {
          "type": "Completeness",
          "value": 89.100
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.490],
      "number_observations": 5163,
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 4.850
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.530],
      "number_observations": 6073,
      "number_observations_unique": 1489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 6.780
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.570],
      "number_observations": 5946,
      "number_observations_unique": 1449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 8.170
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.620],
      "number_observations": 5831,
      "number_observations_unique": 1417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 10.340
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.670],
      "number_observations": 5600,
      "number_observations_unique": 1357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 11.640
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.730],
      "number_observations": 5543,
      "number_observations_unique": 1346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 14.270
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.800],
      "number_observations": 5184,
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 17.760
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.870],
      "number_observations": 5032,
      "number_observations_unique": 1219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.960],
      "number_observations": 4828,
      "number_observations_unique": 1169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 25.360
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.050],
      "number_observations": 4568,
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 28.730
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.160],
      "number_observations": 4369,
      "number_observations_unique": 1070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 31.360
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.290],
      "number_observations": 3970,
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 33.710
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.450],
      "number_observations": 3731,
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 35.600
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.650],
      "number_observations": 3444,
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 37.800
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.240,2.900],
      "number_observations": 3158,
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 39.190
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.240],
      "number_observations": 2719,
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 41.670
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.590,3.740],
      "number_observations": 2400,
      "number_observations_unique": 591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 42.820
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [6.480,4.590],
      "number_observations": 1760,
      "number_observations_unique": 451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 41.490
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [50,6.480],
      "number_observations": 728,
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 39.010
        },
        {
          "type": "Completeness",
          "value": 78.800
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.530
High resolution limit [Å] 1.450 6.480 1.490
R(merge) 0.0340 0.0270 0.2070
R(meas) 0.0400 0.0320 0.2460
Completeness [%] 98.4 78.8 97.1
Multiplicity 4.0 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-6.480 0.0270 0.0320 78.8 -
6.480-4.590 0.0240 0.0280 98.9 -
4.590-3.740 0.0240 0.0270 98.3 -
3.740-3.240 0.0260 0.0300 99.1 -
3.240-2.900 0.0290 0.0330 100.0 -
2.900-2.650 0.0310 0.0350 98.6 -
2.650-2.450 0.0320 0.0370 100.0 -
2.450-2.290 0.0350 0.0400 99.6 -
2.290-2.160 0.0350 0.0400 99.1 -
2.160-2.050 0.0400 0.0450 99.2 -
2.050-1.960 0.0430 0.0500 99.9 -
1.960-1.870 0.0510 0.0590 99.6 -
1.870-1.800 0.0620 0.0710 99.7 -
1.800-1.730 0.0780 0.0900 99.9 -
1.730-1.670 0.0950 0.1090 99.6 -
1.670-1.620 0.1100 0.1260 99.6 -
1.620-1.570 0.1390 0.1600 99.8 -
1.570-1.530 0.1610 0.1850 99.9 -
1.530-1.490 0.2070 0.2460 97.1 -
1.490-1.450 0.3080 0.3830 89.1 2.9