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

Data quality metrics extracted from 4iik.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": "d3b731561a14e961f8c103fb2ea70f58",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 60.25,
    "b": 71.52,
    "c": 88.15,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.5400,1.600],
    "number_observations_unique": 50486,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 14.200
      },
      {
        "type": "Completeness",
        "value": 99.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.700,1.600],
      "number_observations": 55956,
      "number_observations_unique": 14967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "R(meas)",
          "value": 0.671
        },
        {
          "type": "I/SigI",
          "value": 2.140
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.700],
      "number_observations": 56823,
      "number_observations_unique": 14554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 3.370
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.820],
      "number_observations": 52273,
      "number_observations_unique": 13551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 5.820
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.150,1.960],
      "number_observations": 48625,
      "number_observations_unique": 12533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 10.050
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.150],
      "number_observations": 44873,
      "number_observations_unique": 11299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 15.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.400],
      "number_observations": 38150,
      "number_observations_unique": 9971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 20.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,2.760],
      "number_observations": 33024,
      "number_observations_unique": 8444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.750
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.690,3.360],
      "number_observations": 24308,
      "number_observations_unique": 6567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 42.410
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [55.5400,4.690],
      "number_observations": 14447,
      "number_observations_unique": 3811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 45.750
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	55.540	55.540	1.820
High resolution limit [Å]	1.600	4.690	1.700
R(merge)	0.0550	0.0230	0.3770
R(meas)	-	0.0270	0.4380
Completeness [%]	99.2	98.4	99.9

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
55.540	-	4.690	0.0230	0.0270	98.4
4.690	-	3.360	0.0260	0.0300	99.6
3.360	-	2.760	0.0380	0.0440	99.8
2.760	-	2.400	0.0560	0.0660	99.9
2.400	-	2.150	0.0800	0.0920	99.9
2.150	-	1.960	0.1200	0.1400	99.9
1.960	-	1.820	0.2110	0.2450	99.9
1.820	-	1.700	0.3770	0.4380	99.9
1.700	-	1.600	0.5750	0.6710	96.4