Data quality metrics extracted from 4xy3.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": "87ed04b972b7fa64b06b7c24d6980ab4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 72.11,
    "b": 146.49,
    "c": 94.22,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.11,3.040],
    "number_observations": 47924,
    "number_observations_unique": 9487,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(meas)",
        "value": 0.151
      },
      {
        "type": "I/SigI",
        "value": 8.990
      },
      {
        "type": "Completeness",
        "value": 95.700
      },
      {
        "type": "Redundancy",
        "value": 5.05
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.040],
      "number_observations": 3492,
      "number_observations_unique": 686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.917
        },
        {
          "type": "R(meas)",
          "value": 1.170
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.05
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations": 3488,
      "number_observations_unique": 679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "R(meas)",
          "value": 0.859
        },
        {
          "type": "I/SigI",
          "value": 2.020
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 3377,
      "number_observations_unique": 670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.542
        },
        {
          "type": "R(meas)",
          "value": 0.602
        },
        {
          "type": "I/SigI",
          "value": 2.780
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations": 3218,
      "number_observations_unique": 640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "R(meas)",
          "value": 0.479
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.400],
      "number_observations": 3200,
      "number_observations_unique": 626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 4.380
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.510],
      "number_observations": 3114,
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 6.030
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.630],
      "number_observations": 2990,
      "number_observations_unique": 583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 7.460
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.770],
      "number_observations": 2867,
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 8.590
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.920],
      "number_observations": 2763,
      "number_observations_unique": 548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 9.530
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [4.300,4.100],
      "number_observations": 2567,
      "number_observations_unique": 508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 11.030
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [4.530,4.300],
      "number_observations": 2481,
      "number_observations_unique": 490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 12.430
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.530],
      "number_observations": 2376,
      "number_observations_unique": 469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 13.110
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.810],
      "number_observations": 2218,
      "number_observations_unique": 434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 13.770
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [5.550,5.140],
      "number_observations": 2044,
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 13.270
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [6.080,5.550],
      "number_observations": 1839,
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 14.130
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [6.800,6.080],
      "number_observations": 1715,
      "number_observations_unique": 344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 16.130
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [7.850,6.800],
      "number_observations": 1493,
      "number_observations_unique": 299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 18.380
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [9.610,7.850],
      "number_observations": 1243,
      "number_observations_unique": 256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 91.400
        }
      ]
    },
    {
      "resolution_limits": [13.600,9.610],
      "number_observations": 959,
      "number_observations_unique": 202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 23.950
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [47.11,13.600],
      "number_observations": 480,
      "number_observations_unique": 114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 19.980
        },
        {
          "type": "Completeness",
          "value": 85.100
        }
      ]
    }
  ]

}
  

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


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