Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4qr5.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": "efebce9162245f7e05e1747f63467b13",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 31.74,
    "b": 47.20,
    "c": 79.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.3530,1.250],
    "number_observations_unique": 59372,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 10.260
      },
      {
        "type": "Completeness",
        "value": 92.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.320,1.250],
      "number_observations": 13819,
      "number_observations_unique": 6504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.934
        },
        {
          "type": "R(meas)",
          "value": 1.224
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 62.300
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.320],
      "number_observations": 24510,
      "number_observations_unique": 8899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.752
        },
        {
          "type": "R(meas)",
          "value": 0.928
        },
        {
          "type": "I/SigI",
          "value": 1.890
        },
        {
          "type": "Completeness",
          "value": 91.400
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.410],
      "number_observations": 33771,
      "number_observations_unique": 9095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "R(meas)",
          "value": 0.657
        },
        {
          "type": "I/SigI",
          "value": 3.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.530],
      "number_observations": 31259,
      "number_observations_unique": 8360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 5.930
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.670],
      "number_observations": 28331,
      "number_observations_unique": 7519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "I/SigI",
          "value": 8.870
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.160,1.870],
      "number_observations": 25209,
      "number_observations_unique": 6647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 15.070
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.160],
      "number_observations": 21449,
      "number_observations_unique": 5648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 21.610
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.720,2.640],
      "number_observations": 16125,
      "number_observations_unique": 4320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 29.330
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [30.3530,3.720],
      "number_observations": 8978,
      "number_observations_unique": 2380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 35.890
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.353	30.353	1.410
High resolution limit [Å]	1.250	3.720	1.320
R(merge)	0.0880	0.0300	0.7520
R(meas)	-	0.0360	0.9280
Completeness [%]	92.3	98.4	91.4

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
30.353	-	3.720	0.0300	0.0360	98.4
3.720	-	2.640	0.0400	0.0470	99.6
2.640	-	2.160	0.0610	0.0710	99.7
2.160	-	1.870	0.1000	0.1160	99.7
1.870	-	1.670	0.2090	0.2430	99.6
1.670	-	1.530	0.3400	0.3960	99.7
1.530	-	1.410	0.5630	0.6570	99.7
1.410	-	1.320	0.7520	0.9280	91.4
1.320	-	1.250	0.9340	1.2240	62.3