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

Data quality metrics extracted from 4u25.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": "5ef29e7cc6760d4c617241b56cdfe527",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 210.64,
    "b": 434.61,
    "c": 625.01,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70,2.900],
    "number_observations": 2375603,
    "number_observations_unique": 1127134,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.155
      },
      {
        "type": "R(meas)",
        "value": 0.197
      },
      {
        "type": "I/SigI",
        "value": 3.890
      },
      {
        "type": "Completeness",
        "value": 90.100
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.900],
      "number_observations": 180765,
      "number_observations_unique": 97063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.752
        },
        {
          "type": "R(meas)",
          "value": 0.996
        },
        {
          "type": "I/SigI",
          "value": 0.550
        },
        {
          "type": "Completeness",
          "value": 80.600
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.000],
      "number_observations": 163417,
      "number_observations_unique": 86955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.706
        },
        {
          "type": "I/SigI",
          "value": 0.840
        },
        {
          "type": "Completeness",
          "value": 82.600
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.100],
      "number_observations": 147799,
      "number_observations_unique": 78033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.404
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 84.300
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.200],
      "number_observations": 803157,
      "number_observations_unique": 408634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 2.530
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 740838,
      "number_observations_unique": 319318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 5.920
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 258951,
      "number_observations_unique": 106752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 8.550
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 67643,
      "number_observations_unique": 26554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 10.530
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,20.000],
      "number_observations": 12619,
      "number_observations_unique": 3709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 12.550
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [70,50.000],
      "number_observations": 414,
      "number_observations_unique": 116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 12.540
        },
        {
          "type": "Completeness",
          "value": 37.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	70.000	70.000	3.100
High resolution limit [Å]	2.900	50.000	3.000
R(merge)	0.1550	0.0460	0.5360
R(meas)	0.1970	0.0530	0.7060
Completeness [%]	90.1	37.2	82.6
Multiplicity	2.1	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
70.000	-	50.000	0.0460	0.0530	37.2
50.000	-	20.000	0.0390	0.0460	94.9
20.000	-	10.000	0.0660	0.0820	96.1
10.000	-	6.000	0.1040	0.1300	95.2
6.000	-	4.000	0.1590	0.2000	95.0
4.000	-	3.200	0.2500	0.3220	90.2
3.200	-	3.100	0.4040	0.5290	84.3
3.100	-	3.000	0.5360	0.7060	82.6
3.000	-	2.900	0.7520	0.9960	80.6