Data quality metrics extracted from 4xp6.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": "eb329bf1f3cbfe67bd8af5deddbdce1a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 97.04,
    "b": 141.37,
    "c": 165.68,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.450,3.100],
    "number_observations": 234177,
    "number_observations_unique": 41149,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 10.140
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.180,3.100],
      "number_observations": 14871,
      "number_observations_unique": 2988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.600
        },
        {
          "type": "R(meas)",
          "value": 1.782
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.180],
      "number_observations": 16522,
      "number_observations_unique": 2967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.107
        },
        {
          "type": "R(meas)",
          "value": 1.220
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.270],
      "number_observations": 17198,
      "number_observations_unique": 2912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.843
        },
        {
          "type": "R(meas)",
          "value": 0.922
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.360],
      "number_observations": 16197,
      "number_observations_unique": 2767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.629
        },
        {
          "type": "R(meas)",
          "value": 0.689
        },
        {
          "type": "I/SigI",
          "value": 2.610
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.470],
      "number_observations": 15820,
      "number_observations_unique": 2703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 3.560
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.580],
      "number_observations": 14136,
      "number_observations_unique": 2543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "R(meas)",
          "value": 0.460
        },
        {
          "type": "I/SigI",
          "value": 4.420
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.710],
      "number_observations": 14805,
      "number_observations_unique": 2547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "R(meas)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 5.770
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.850],
      "number_observations": 14059,
      "number_observations_unique": 2422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.000],
      "number_observations": 13791,
      "number_observations_unique": 2351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 10.190
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.180],
      "number_observations": 13038,
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 13.420
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.380],
      "number_observations": 12456,
      "number_observations_unique": 2137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 15.750
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.620],
      "number_observations": 11804,
      "number_observations_unique": 2028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 16.860
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [5.240,4.900],
      "number_observations": 10899,
      "number_observations_unique": 1885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 17.490
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [5.660,5.240],
      "number_observations": 10263,
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 18.080
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.660],
      "number_observations": 9302,
      "number_observations_unique": 1625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 18.230
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [6.930,6.200],
      "number_observations": 8342,
      "number_observations_unique": 1479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 20.050
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.930],
      "number_observations": 7297,
      "number_observations_unique": 1318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 23.220
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [9.800,8.000],
      "number_observations": 6202,
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 26.410
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [13.860,9.800],
      "number_observations": 4820,
      "number_observations_unique": 883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 27.340
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [45.450,13.860],
      "number_observations": 2355,
      "number_observations_unique": 466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 26.820
        },
        {
          "type": "Completeness",
          "value": 85.700
        }
      ]
    }
  ]

}
  

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


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